4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile

C38H30N4 — CID 139550439

IUPAC4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(C(C)C)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C38H30N4/c1-23(2)35-29(21-39)37(41-31-17-9-5-13-25(31)26-14-6-10-18-32(26)41)36(24(3)4)38(30(35)22-40)42-33-19-11-7-15-27(33)28-16-8-12-20-34(28)42/h5-20,23-24H,1-4H3
InChIKeyRIPAFMATBFAGBG-UHFFFAOYSA-N
MW542.69 g/mol
LogP9.87
Rot. Bonds4

About 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile

4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 139550439) has the molecular formula C38H30N4 and a molecular weight of 542.69 g/mol. Its IUPAC name is 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile
PubChem CID139550439
Molecular FormulaC38H30N4
Molecular Weight542.69 g/mol
Exact Mass542.25
IUPAC Name4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(C(C)C)c(-n2c3ccccc3c3ccccc32)c1C#N
InChIInChI=1S/C38H30N4/c1-23(2)35-29(21-39)37(41-31-17-9-5-13-25(31)26-14-6-10-18-32(26)41)36(24(3)4)38(30(35)22-40)42-33-19-11-7-15-27(33)28-16-8-12-20-34(28)42/h5-20,23-24H,1-4H3
InChIKeyRIPAFMATBFAGBG-UHFFFAOYSA-N
XLogP9.87
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-di(carbazol-9-yl)-5-[2,6-di(carbazol-9-yl)-3,4,5-tricyanophenyl]benzene-1,2,3-tricarbonitrile
CID 129312900
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2,5-di(carbazol-9-yl)-3,6-bis(4-methylphenyl)benzene-1,4-dicarbonitrile
CID 147058731
2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile
CID 146343068
2,4,6-tri(carbazol-9-yl)pyridine-3,5-dicarbonitrile
CID 149222859
4,5-di(carbazol-9-yl)-3,6-diphenylbenzene-1,2-dicarbonitrile
CID 154596882
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,4-di(carbazol-9-yl)-6-[3,5-di(carbazol-9-yl)-2,4-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129312874
2,3,5,6-tetra(carbazol-9-yl)-4-(2-phenylethynyl)benzonitrile
CID 121303121
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442

Frequently Asked Questions

What is the IUPAC name of 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile (CID 139550439) is 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile is CC(C)c1c(C#N)c(-n2c3ccccc3c3ccccc32)c(C(C)C)c(-n2c3ccccc3c3ccccc32)c1C#N.
What is the InChIKey of 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is RIPAFMATBFAGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4/c1-23(2)35-29(21-39)37(41-31-17-9-5-13-25(31)26-14-6-10-18-32(26)41)36(24(3)4)38(30(35)22-40)42-33-19-11-7-15-27(33)28-16-8-12-20-34(28)42/h5-20,23-24H,1-4H3.
What are the key properties of 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile?
4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 542.69 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(carbazol-9-yl)-2,5-di(propan-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139550439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).